FMO DATABASE

FMODB ID: QLRZY

Calculation Name: 5E2E-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5E2E

Chain ID: A

ChEMBL ID:

UniProt ID: A1JML9

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3397174.670444
FMO2-HF: Nuclear repulsion	3298370.778472
FMO2-HF: Total energy	-98803.891973
FMO2-MP2: Total energy	-99091.428716

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)

Summations of interaction energy for fragment #1(A:6:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
62.576	68.563	3.277	-3.558	-5.705	-0.034

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.898

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	ASP	-1	-0.872	-0.952	2.552	-58.483	-55.317	0.924	-1.644	-2.446	-0.017
4	A	9	LYS	1	0.944	0.967	2.151	65.547	67.857	2.351	-1.774	-2.887	-0.016
5	A	10	GLN	0	0.043	0.029	3.729	11.795	12.306	0.002	-0.140	-0.372	-0.001
6	A	11	LEU	0	0.013	0.012	6.145	5.733	5.733	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.020	0.019	6.663	4.204	4.204	0.000	0.000	0.000	0.000
8	A	13	ALA	0	-0.002	-0.008	7.686	3.881	3.881	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.002	0.019	9.652	2.943	2.943	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.726	-0.819	11.218	-23.737	-23.737	0.000	0.000	0.000	0.000
11	A	16	HIS	0	-0.025	-0.004	12.222	1.538	1.538	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.060	-0.035	13.638	1.765	1.765	0.000	0.000	0.000	0.000
13	A	18	ALA	0	-0.028	-0.018	15.601	1.295	1.295	0.000	0.000	0.000	0.000
14	A	19	ASN	0	0.022	0.018	17.395	0.252	0.252	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.026	0.006	16.846	0.989	0.989	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.788	0.905	14.981	16.010	16.010	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.015	-0.001	11.330	1.247	1.247	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.012	-0.014	13.151	-1.554	-1.554	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.001	-0.006	11.158	1.001	1.001	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.030	-0.029	13.272	-0.897	-0.897	0.000	0.000	0.000	0.000
21	A	26	MET	0	-0.007	0.022	11.879	1.338	1.338	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.006	-0.012	14.575	-0.871	-0.871	0.000	0.000	0.000	0.000
23	A	28	ASN	0	0.080	0.044	16.301	1.473	1.473	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.017	-0.015	17.895	-0.213	-0.213	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.004	0.006	20.859	0.541	0.541	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.024	-0.004	17.236	0.212	0.212	0.000	0.000	0.000	0.000
27	A	32	GLY	0	-0.005	0.007	18.523	-0.165	-0.165	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.019	-0.006	13.388	-0.237	-0.237	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.951	0.962	13.578	19.195	19.195	0.000	0.000	0.000	0.000
30	A	35	ILE	0	0.022	0.023	7.733	-2.033	-2.033	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.038	-0.023	9.850	2.525	2.525	0.000	0.000	0.000	0.000
32	A	37	TYR	0	-0.018	-0.025	6.985	-4.224	-4.224	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.818	0.880	9.755	27.012	27.012	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.068	0.037	12.348	1.823	1.823	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.002	-0.007	14.365	1.236	1.236	0.000	0.000	0.000	0.000
36	A	41	GLN	0	0.024	0.008	14.191	1.163	1.163	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.862	0.915	17.739	12.528	12.528	0.000	0.000	0.000	0.000
38	A	43	PHE	0	-0.009	0.005	15.634	-0.574	-0.574	0.000	0.000	0.000	0.000
39	A	44	PRO	0	0.064	0.049	21.577	0.286	0.286	0.000	0.000	0.000	0.000
40	A	45	PHE	0	0.060	0.020	24.464	-0.294	-0.294	0.000	0.000	0.000	0.000
41	A	46	CYS	0	-0.006	0.027	25.490	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.026	-0.021	28.386	0.055	0.055	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.030	-0.017	24.438	0.055	0.055	0.000	0.000	0.000	0.000
44	A	49	PHE	0	-0.018	-0.014	27.638	0.048	0.048	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.756	0.880	29.659	9.637	9.637	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.035	0.021	27.415	0.249	0.249	0.000	0.000	0.000	0.000
47	A	52	MET	0	0.004	0.008	28.055	0.248	0.248	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.038	0.002	31.276	0.237	0.237	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.039	0.010	34.326	0.263	0.263	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.011	-0.003	32.243	0.207	0.207	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.028	0.022	34.351	0.184	0.184	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.003	0.000	36.670	0.253	0.253	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.049	-0.017	35.743	0.231	0.231	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.842	-0.914	36.854	-8.183	-8.183	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.012	0.018	38.765	0.267	0.267	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.054	-0.043	41.125	0.228	0.228	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.040	-0.031	38.211	0.134	0.134	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.032	-0.014	42.985	0.195	0.195	0.000	0.000	0.000	0.000
59	A	64	GLN	0	0.028	0.013	45.721	0.217	0.217	0.000	0.000	0.000	0.000
60	A	65	PRO	0	0.028	0.016	46.434	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	66	ASN	0	-0.009	-0.018	47.504	-0.122	-0.122	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.024	0.022	44.194	0.041	0.041	0.000	0.000	0.000	0.000
63	A	68	LEU	0	0.016	-0.007	41.968	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	69	ASN	0	-0.005	-0.009	45.887	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.804	0.902	48.743	6.692	6.692	0.000	0.000	0.000	0.000
66	A	71	HIS	0	-0.004	-0.003	49.139	-0.192	-0.192	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.044	-0.021	47.067	0.063	0.063	0.000	0.000	0.000	0.000
68	A	73	ASN	0	0.017	0.001	50.326	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	74	TYR	0	-0.073	-0.057	48.591	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	75	HIS	0	0.013	0.002	50.480	0.146	0.146	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.847	-0.938	49.932	-6.573	-6.573	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.014	-0.013	49.368	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.865	-0.924	46.537	-6.774	-6.774	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.069	0.000	45.016	-0.260	-0.260	0.000	0.000	0.000	0.000
75	A	80	LEU	0	0.025	0.012	39.891	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.016	-0.025	40.189	0.092	0.092	0.000	0.000	0.000	0.000
77	A	82	TYR	0	-0.069	-0.041	36.070	0.104	0.104	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.015	0.015	39.328	-0.156	-0.156	0.000	0.000	0.000	0.000
79	A	84	PRO	0	0.005	0.005	39.423	0.223	0.223	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.058	-0.035	41.279	0.167	0.167	0.000	0.000	0.000	0.000
81	A	86	THR	0	0.048	-0.001	43.338	0.211	0.211	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.944	0.978	44.650	7.230	7.230	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.915	0.967	45.584	7.193	7.193	0.000	0.000	0.000	0.000
84	A	89	ASN	0	0.028	0.000	47.445	0.190	0.190	0.000	0.000	0.000	0.000
85	A	90	LEU	0	0.022	0.022	50.196	0.088	0.088	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.025	-0.009	51.582	0.068	0.068	0.000	0.000	0.000	0.000
87	A	92	CYS	0	-0.062	-0.030	53.243	0.124	0.124	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.035	0.034	51.078	0.051	0.051	0.000	0.000	0.000	0.000
89	A	94	MET	0	-0.070	-0.024	43.868	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	95	THR	0	0.019	-0.009	47.451	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.027	0.011	43.402	-0.179	-0.179	0.000	0.000	0.000	0.000
92	A	97	SER	0	0.010	0.007	42.880	-0.311	-0.311	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.813	-0.883	42.166	-6.967	-6.967	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.000	0.006	42.316	-0.201	-0.201	0.000	0.000	0.000	0.000
95	A	100	CYS	0	-0.039	-0.006	38.549	-0.270	-0.270	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.009	0.009	37.678	-0.284	-0.284	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.008	-0.003	38.041	-0.200	-0.200	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.035	-0.032	35.328	-0.210	-0.210	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.031	-0.031	32.051	-0.324	-0.324	0.000	0.000	0.000	0.000
100	A	105	GLN	0	0.011	0.007	33.391	-0.262	-0.262	0.000	0.000	0.000	0.000
101	A	106	TYR	0	0.077	0.048	35.013	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	107	SER	0	0.029	0.040	32.855	-0.211	-0.211	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.764	-0.865	34.768	-7.825	-7.825	0.000	0.000	0.000	0.000
104	A	109	ASN	0	0.044	0.010	35.809	-0.221	-0.221	0.000	0.000	0.000	0.000
105	A	110	THR	0	-0.005	-0.015	38.368	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.007	-0.007	39.923	0.105	0.105	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.004	0.012	36.647	0.019	0.019	0.000	0.000	0.000	0.000
108	A	113	ASN	0	0.023	-0.010	38.588	-0.144	-0.144	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.010	0.007	40.945	0.115	0.115	0.000	0.000	0.000	0.000
110	A	115	LEU	0	0.005	0.002	39.094	0.109	0.109	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.027	-0.010	36.780	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.945	0.971	40.453	6.704	6.704	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.837	-0.895	43.890	-6.645	-6.645	0.000	0.000	0.000	0.000
114	A	119	LEU	0	0.001	-0.009	38.692	0.061	0.061	0.000	0.000	0.000	0.000
115	A	120	GLY	0	-0.003	0.015	42.823	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.020	-0.013	41.992	0.018	0.018	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.006	-0.010	36.882	-0.113	-0.113	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.006	-0.005	37.065	-0.250	-0.250	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.053	0.040	38.181	-0.144	-0.144	0.000	0.000	0.000	0.000
120	A	125	VAL	0	0.025	0.010	33.535	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.020	-0.015	33.095	-0.582	-0.582	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.012	-0.004	34.039	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	128	PHE	0	0.057	0.034	32.662	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.029	0.022	30.112	-0.179	-0.179	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.791	0.871	30.173	10.102	10.102	0.000	0.000	0.000	0.000
126	A	131	SER	0	-0.072	-0.034	32.750	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.016	-0.007	29.436	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.011	-0.002	29.443	-0.345	-0.345	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.837	-0.899	25.935	-12.806	-12.806	0.000	0.000	0.000	0.000
130	A	135	GLN	0	0.027	0.002	26.916	0.523	0.523	0.000	0.000	0.000	0.000
131	A	136	MET	0	-0.066	-0.020	22.083	0.188	0.188	0.000	0.000	0.000	0.000
132	A	137	PHE	0	0.024	0.007	25.737	0.013	0.013	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.805	0.884	27.582	10.710	10.710	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.013	0.007	29.992	-0.252	-0.252	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.763	-0.854	31.918	-9.671	-9.671	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.785	0.867	31.396	10.061	10.061	0.000	0.000	0.000	0.000
137	A	142	TRP	0	0.043	0.021	35.777	-0.134	-0.134	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.763	-0.865	33.736	-9.778	-9.778	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.032	0.013	36.195	0.250	0.250	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.857	-0.935	34.951	-8.609	-8.609	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.067	-0.021	31.171	-0.234	-0.234	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.067	-0.069	30.234	-0.732	-0.732	0.000	0.000	0.000	0.000
143	A	148	THR	0	0.050	0.020	30.396	-0.170	-0.170	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.039	-0.030	25.987	-0.113	-0.113	0.000	0.000	0.000	0.000
145	A	150	LEU	0	0.021	0.030	26.413	-0.314	-0.314	0.000	0.000	0.000	0.000
146	A	151	PRO	0	0.011	0.004	24.271	-0.350	-0.350	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.053	-0.039	22.400	-0.213	-0.213	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.763	-0.837	24.951	-10.096	-10.096	0.000	0.000	0.000	0.000
149	A	154	PRO	0	-0.039	-0.022	26.682	-0.347	-0.347	0.000	0.000	0.000	0.000
150	A	155	ARG	1	0.825	0.898	27.757	9.599	9.599	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.727	-0.851	29.025	-10.067	-10.067	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.012	0.004	24.394	-0.579	-0.579	0.000	0.000	0.000	0.000
153	A	158	THR	0	0.041	0.014	22.629	0.265	0.265	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.013	-0.001	18.727	-0.259	-0.259	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.007	0.014	15.933	0.458	0.458	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.033	0.000	16.354	0.284	0.284	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.057	0.000	18.102	0.388	0.388	0.000	0.000	0.000	0.000
158	A	163	MET	0	0.057	0.033	21.658	0.560	0.560	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.046	0.016	18.872	0.422	0.422	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.011	-0.004	20.819	0.327	0.327	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.019	-0.030	22.574	0.570	0.570	0.000	0.000	0.000	0.000
162	A	167	MET	0	-0.025	-0.006	23.577	0.285	0.285	0.000	0.000	0.000	0.000
163	A	168	ASN	0	0.030	0.020	22.341	0.650	0.650	0.000	0.000	0.000	0.000
164	A	169	LYS	1	0.930	0.959	24.445	11.226	11.226	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.021	0.003	27.617	0.426	0.426	0.000	0.000	0.000	0.000
166	A	171	VAL	0	0.006	-0.002	26.938	0.386	0.386	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.057	-0.025	23.824	0.185	0.185	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.023	-0.009	27.775	0.215	0.215	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.919	-0.957	29.041	-9.720	-9.720	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.049	-0.018	31.611	0.264	0.264	0.000	0.000	0.000	0.000
171	A	176	LEU	0	-0.013	0.001	33.313	0.234	0.234	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.926	0.969	35.252	7.437	7.437	0.000	0.000	0.000	0.000
173	A	178	PRO	0	0.001	-0.010	36.336	-0.084	-0.084	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.011	0.016	37.066	-0.125	-0.125	0.000	0.000	0.000	0.000
175	A	180	GLN	0	0.025	0.008	37.375	-0.114	-0.114	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.922	0.960	31.019	9.602	9.602	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.035	-0.015	33.409	-0.312	-0.312	0.000	0.000	0.000	0.000
178	A	183	GLN	0	0.030	0.014	35.295	-0.171	-0.171	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.010	0.000	31.324	-0.083	-0.083	0.000	0.000	0.000	0.000
180	A	185	ALA	0	0.026	0.007	30.872	-0.247	-0.247	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.070	-0.033	31.858	-0.168	-0.168	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.044	0.003	34.317	-0.107	-0.107	0.000	0.000	0.000	0.000
183	A	188	LEU	0	-0.001	0.010	27.973	-0.121	-0.121	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.928	0.962	30.022	9.404	9.404	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.001	0.014	31.140	-0.086	-0.086	0.000	0.000	0.000	0.000
186	A	191	ASN	0	-0.062	-0.019	28.908	0.600	0.600	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.032	-0.017	31.812	-0.131	-0.131	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.054	-0.047	30.618	-0.186	-0.186	0.000	0.000	0.000	0.000
189	A	194	GLY	0	0.056	0.019	27.087	-0.234	-0.234	0.000	0.000	0.000	0.000
190	A	195	ASP	-1	-0.928	-0.963	26.172	-11.066	-11.066	0.000	0.000	0.000	0.000
191	A	196	ALA	0	-0.047	-0.024	25.687	-0.173	-0.173	0.000	0.000	0.000	0.000
192	A	197	THR	0	-0.085	-0.078	22.315	-0.295	-0.295	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.032	-0.013	19.349	-0.359	-0.359	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.815	0.896	21.344	10.774	10.774	0.000	0.000	0.000	0.000
195	A	200	ALA	0	0.005	0.018	22.581	0.163	0.163	0.000	0.000	0.000	0.000
196	A	201	GLY	0	-0.039	-0.012	18.598	-0.110	-0.110	0.000	0.000	0.000	0.000
197	A	202	ALA	0	0.018	-0.001	17.753	-1.046	-1.046	0.000	0.000	0.000	0.000
198	A	203	PRO	0	-0.004	-0.004	18.617	0.442	0.442	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.028	0.004	21.509	0.200	0.200	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.870	-0.906	24.812	-11.628	-11.628	0.000	0.000	0.000	0.000
201	A	206	TRP	0	-0.022	-0.008	17.639	0.023	0.023	0.000	0.000	0.000	0.000
202	A	207	ILE	0	0.005	0.013	25.131	0.100	0.100	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.029	0.004	23.572	-0.395	-0.395	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.000	-0.010	25.976	0.580	0.580	0.000	0.000	0.000	0.000
205	A	210	ASP	-1	-0.862	-0.912	25.198	-12.207	-12.207	0.000	0.000	0.000	0.000
206	A	211	LYS	1	0.851	0.920	26.077	11.111	11.111	0.000	0.000	0.000	0.000
207	A	212	THR	0	0.026	0.028	25.714	-0.296	-0.296	0.000	0.000	0.000	0.000
208	A	213	GLY	0	-0.014	-0.015	25.986	0.499	0.499	0.000	0.000	0.000	0.000
209	A	214	SER	0	-0.054	-0.038	26.111	-0.468	-0.468	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.012	0.008	27.438	0.419	0.419	0.000	0.000	0.000	0.000
211	A	216	ASP	-1	-0.882	-0.920	28.184	-10.171	-10.171	0.000	0.000	0.000	0.000
212	A	217	TYR	0	-0.025	-0.015	24.647	-0.213	-0.213	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.050	0.046	24.184	-0.654	-0.654	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.038	-0.025	23.078	-0.836	-0.836	0.000	0.000	0.000	0.000
215	A	220	THR	0	-0.074	-0.047	21.777	0.772	0.772	0.000	0.000	0.000	0.000
216	A	221	ASN	0	-0.034	-0.032	21.365	-1.369	-1.369	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.726	-0.871	21.375	-12.836	-12.836	0.000	0.000	0.000	0.000
218	A	223	ILE	0	-0.036	-0.010	20.989	-0.881	-0.881	0.000	0.000	0.000	0.000
219	A	224	ALA	0	0.029	0.008	21.737	0.714	0.714	0.000	0.000	0.000	0.000
220	A	225	VAL	0	-0.004	-0.005	22.092	-0.556	-0.556	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.012	0.011	19.342	0.382	0.382	0.000	0.000	0.000	0.000
222	A	227	TRP	0	0.000	-0.018	22.832	-0.219	-0.219	0.000	0.000	0.000	0.000
223	A	228	PRO	0	0.008	0.021	20.977	0.337	0.337	0.000	0.000	0.000	0.000
224	A	229	THR	0	0.013	-0.022	23.377	0.201	0.201	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.852	0.926	22.309	12.039	12.039	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.039	0.014	21.680	-0.675	-0.675	0.000	0.000	0.000	0.000
227	A	232	ALA	0	-0.007	0.016	21.711	0.523	0.523	0.000	0.000	0.000	0.000
228	A	233	PRO	0	-0.011	-0.019	21.700	-0.478	-0.478	0.000	0.000	0.000	0.000
229	A	234	ILE	0	-0.015	0.004	16.946	-0.392	-0.392	0.000	0.000	0.000	0.000
230	A	235	VAL	0	-0.027	-0.006	19.367	0.492	0.492	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.000	-0.009	15.290	-1.266	-1.266	0.000	0.000	0.000	0.000
232	A	237	VAL	0	-0.019	0.002	17.488	0.991	0.991	0.000	0.000	0.000	0.000
233	A	238	VAL	0	0.001	-0.009	15.502	-1.512	-1.512	0.000	0.000	0.000	0.000
234	A	239	TYR	0	0.013	0.001	17.401	1.056	1.056	0.000	0.000	0.000	0.000
235	A	240	PHE	0	0.018	0.002	15.955	-1.429	-1.429	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.031	-0.010	18.793	0.949	0.949	0.000	0.000	0.000	0.000
237	A	242	GLN	0	-0.012	-0.026	19.422	-0.999	-0.999	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.875	0.925	16.323	17.451	17.451	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.940	-0.958	22.830	-11.755	-11.755	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.878	0.939	26.219	9.533	9.533	0.000	0.000	0.000	0.000
241	A	246	ASP	-1	-0.828	-0.918	28.878	-9.857	-9.857	0.000	0.000	0.000	0.000
242	A	247	ALA	0	0.013	0.024	25.221	0.127	0.127	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.968	0.981	25.219	12.224	12.224	0.000	0.000	0.000	0.000
244	A	249	PRO	0	0.016	0.006	24.912	-0.538	-0.538	0.000	0.000	0.000	0.000
245	A	250	ARG	1	0.812	0.878	19.248	15.528	15.528	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.983	0.987	20.774	11.132	11.132	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.720	-0.834	20.458	-15.554	-15.554	0.000	0.000	0.000	0.000
248	A	253	VAL	0	-0.003	0.014	15.497	-0.868	-0.868	0.000	0.000	0.000	0.000
249	A	254	LEU	0	0.009	0.006	16.250	-1.221	-1.221	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.038	0.047	17.652	-0.725	-0.725	0.000	0.000	0.000	0.000
251	A	256	SER	0	-0.028	-0.032	14.793	-0.663	-0.663	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.008	-0.020	12.737	-1.616	-1.616	0.000	0.000	0.000	0.000
253	A	258	THR	0	-0.036	-0.028	13.006	-1.343	-1.343	0.000	0.000	0.000	0.000
254	A	259	GLN	0	0.064	0.040	13.997	0.016	0.016	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.054	-0.010	8.421	-1.298	-1.298	0.000	0.000	0.000	0.000
256	A	261	ILE	0	-0.062	-0.046	9.328	-2.592	-2.592	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.015	-0.018	11.003	-0.412	-0.412	0.000	0.000	0.000	0.000
258	A	263	SER	0	-0.024	-0.013	9.654	0.976	0.976	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.142	-0.071	4.846	-3.102	-3.102	0.000	0.000	0.000	0.000
260	A	265	ILE	-1	-0.941	-0.950	9.203	-19.715	-19.715	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)